2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide

C27H31N3O4 — CID 70011881

IUPAC2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
SMILESCOc1cc(CCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1ccccc1N
InChIInChI=1S/C27H31N3O4/c1-32-24-14-18(8-9-23(24)29-27(31)21-6-4-5-7-22(21)28)10-12-30-13-11-19-15-25(33-2)26(34-3)16-20(19)17-30/h4-9,14-16H,10-13,17,28H2,1-3H3,(H,29,31)
InChIKeyWOSCNMNOZJHKEE-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.15
Rot. Bonds8

About 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide

2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide (PubChem CID 70011881) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
PubChem CID70011881
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
SMILESCOc1cc(CCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1ccccc1N
InChIInChI=1S/C27H31N3O4/c1-32-24-14-18(8-9-23(24)29-27(31)21-6-4-5-7-22(21)28)10-12-30-13-11-19-15-25(33-2)26(34-3)16-20(19)17-30/h4-9,14-16H,10-13,17,28H2,1-3H3,(H,29,31)
InChIKeyWOSCNMNOZJHKEE-UHFFFAOYSA-N
XLogP4.15
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate
CID 122188658
2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide
CID 20646909
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
CID 20646964
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-ethoxyphenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 19974616
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
CID 122188659
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-methylidene-10H-acridine-4-carboxamide
CID 89020586
2-amino-N-(2,4-dimethoxyphenyl)benzamide
CID 902679

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide?
The IUPAC name of 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide (CID 70011881) is 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide.
What is the SMILES notation for 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide?
The canonical SMILES for 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide is COc1cc(CCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide?
The InChIKey is WOSCNMNOZJHKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-32-24-14-18(8-9-23(24)29-27(31)21-6-4-5-7-22(21)28)10-12-30-13-11-19-15-25(33-2)26(34-3)16-20(19)17-30/h4-9,14-16H,10-13,17,28H2,1-3H3,(H,29,31).
What are the key properties of 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide?
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide has a molecular weight of 461.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 70011881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).